2-chloro-1-[2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrol-3-yl]propan-1-one

C16H26ClNO — CID 63927357

IUPAC2-chloro-1-[2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrol-3-yl]propan-1-one
SMILESCc1cc(C(=O)C(C)Cl)c(C)n1C(C)CCC(C)C
InChIInChI=1S/C16H26ClNO/c1-10(2)7-8-11(3)18-12(4)9-15(14(18)6)16(19)13(5)17/h9-11,13H,7-8H2,1-6H3
InChIKeyBPYMCPYFBSDPLO-UHFFFAOYSA-N
MW283.84 g/mol
LogP4.91
Rot. Bonds6

About 2-chloro-1-[2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrol-3-yl]propan-1-one

2-chloro-1-[2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrol-3-yl]propan-1-one (PubChem CID 63927357) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrol-3-yl]propan-1-one
PubChem CID63927357
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC Name2-chloro-1-[2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrol-3-yl]propan-1-one
SMILESCc1cc(C(=O)C(C)Cl)c(C)n1C(C)CCC(C)C
InChIInChI=1S/C16H26ClNO/c1-10(2)7-8-11(3)18-12(4)9-15(14(18)6)16(19)13(5)17/h9-11,13H,7-8H2,1-6H3
InChIKeyBPYMCPYFBSDPLO-UHFFFAOYSA-N
XLogP4.91
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrol-3-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrol-3-yl]propan-1-one (CID 63927357) is 2-chloro-1-[2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrol-3-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrol-3-yl]propan-1-one is Cc1cc(C(=O)C(C)Cl)c(C)n1C(C)CCC(C)C.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrol-3-yl]propan-1-one?
The InChIKey is BPYMCPYFBSDPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO/c1-10(2)7-8-11(3)18-12(4)9-15(14(18)6)16(19)13(5)17/h9-11,13H,7-8H2,1-6H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrol-3-yl]propan-1-one?
2-chloro-1-[2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrol-3-yl]propan-1-one has a molecular weight of 283.84 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 63927357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).